MMsINC Database Search


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MMsINC code: MMs01612621

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(CC)c1cc(NC(=O)CN2N=Nc3c(cccc3)C2=O)ccc1OCC

InChI:

InChI=1/C19H20N4O4/c1-3-26-16-10-9-13(11-17(16)27-4-2)20-18(24)12-23-19(25)14-7-5-6-8-15(14)21-22-23/h5-11H,3-4,12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.296 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.50633	SlogP: 3.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0576007	Sterimol/B1: 2.56985	Sterimol/B2: 3.76005	Sterimol/B3: 4.54082
Sterimol/B4: 9.33701	Sterimol/L: 18.2056

Surface and Volume Properties
Accessible surface: 656.733	Positive charged surface: 417.968	Negative charged surface: 238.765	Volume: 342.875
Hydrophobic surface: 522.264	Hydrophilic surface: 134.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.